2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide

C17H26N4O3S — CID 55451861

IUPAC2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)C2CSC3(C)CCC(=O)N23)CC1
InChIInChI=1S/C17H26N4O3S/c1-3-6-18-14(22)11-19-7-9-20(10-8-19)16(24)13-12-25-17(2)5-4-15(23)21(13)17/h3,13H,1,4-12H2,2H3,(H,18,22)
InChIKeyCIWNXJWYNSJSKO-UHFFFAOYSA-N
MW366.49 g/mol
LogP-0.11
Rot. Bonds5

About 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55451861) has the molecular formula C17H26N4O3S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55451861
Molecular FormulaC17H26N4O3S
Molecular Weight366.49 g/mol
Exact Mass366.17
IUPAC Name2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(C(=O)C2CSC3(C)CCC(=O)N23)CC1
InChIInChI=1S/C17H26N4O3S/c1-3-6-18-14(22)11-19-7-9-20(10-8-19)16(24)13-12-25-17(2)5-4-15(23)21(13)17/h3,13H,1,4-12H2,2H3,(H,18,22)
InChIKeyCIWNXJWYNSJSKO-UHFFFAOYSA-N
XLogP-0.11
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide (CID 55451861) is 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(C(=O)C2CSC3(C)CCC(=O)N23)CC1.
What is the InChIKey of 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is CIWNXJWYNSJSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3S/c1-3-6-18-14(22)11-19-7-9-20(10-8-19)16(24)13-12-25-17(2)5-4-15(23)21(13)17/h3,13H,1,4-12H2,2H3,(H,18,22).
What are the key properties of 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 366.49 g/mol, XLogP of -0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55451861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).